Phenothrin_RR_CONF269_gas

Title:	Phenothrin_RR_CONF269_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461567
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF269_gas
O	0.390643	-2.420033	0.526480
O	-0.525585	-0.428321	0.970692
O	3.618213	2.359699	-0.649360
C	-3.201988	-2.062313	0.870852
C	-2.991713	-1.374642	-0.441686
C	-1.881868	-2.217800	0.135161
C	-4.070305	-3.296693	0.909085
C	-3.292955	-1.230814	2.126664
C	-3.659322	-1.809502	-1.696182
C	-0.636890	-1.563791	0.591407
C	-4.932690	-1.564896	-2.006210
C	-5.521865	-2.017673	-3.307317
C	-5.866936	-0.819152	-1.103302
C	1.678564	-1.907377	0.855316
C	2.223054	-1.008674	-0.219965
C	2.636491	0.276933	0.097778
C	2.327364	-1.468326	-1.527795
C	3.157492	1.102544	-0.890977
C	2.847757	-0.637634	-2.507026
C	3.262095	0.647188	-2.198290
C	3.183256	3.066235	0.435832
C	4.144339	3.647264	1.248978
C	1.830923	3.253796	0.693950
C	3.749252	4.430309	2.323284
C	1.449996	4.029577	1.777048
C	2.403151	4.621460	2.594218
H	-2.806455	-0.306127	-0.360561
H	-1.730305	-3.189878	-0.321814
H	-3.953953	-3.916754	0.021576
H	-5.124547	-3.020395	0.976563
H	-3.830092	-3.906729	1.781630
H	-4.338178	-0.985035	2.326253
H	-2.737618	-0.299118	2.059761
H	-2.918672	-1.783163	2.990717
H	-3.046688	-2.347174	-2.414122
H	-6.381092	-2.672609	-3.142667
H	-4.799598	-2.558458	-3.917292
H	-5.885554	-1.168926	-3.891548
H	-6.746577	-1.423607	-0.868362
H	-6.235931	0.085479	-1.593040
H	-5.402033	-0.523721	-0.164747
H	2.304155	-2.794061	0.964083
H	1.657170	-1.391041	1.817351
H	2.535320	0.630537	1.115784
H	2.001713	-2.469023	-1.781779
H	2.930560	-0.990686	-3.526436
H	3.666537	1.300322	-2.960109
H	5.192561	3.489446	1.031800
H	1.082311	2.793227	0.062040
H	4.500802	4.886233	2.954204
H	0.397029	4.173083	1.979528
H	2.097567	5.228284	3.435700

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C14	1.424672
O1	C10	1.339100
O2	C10	1.202305
O3	C21	1.366024
O3	C18	1.360544
C4	C6	1.519255
C4	C7	1.509679
C4	C8	1.508883
C4	C5	1.496617
C5	H27	1.087486
C5	C9	1.486124
C5	C6	1.508451
C6	H28	1.084773
C6	C10	1.478465
C7	H29	1.088892
C7	H30	1.091934
C7	H31	1.091412
C8	H33	1.086707
C8	H32	1.092124
C8	H34	1.091680
C9	C11	1.333197
C9	H35	1.086209
C11	C13	1.498063
C11	C12	1.498337
C12	H37	1.089122
C12	H36	1.092850
C12	H38	1.092688
C13	H41	1.088255
C13	H40	1.092867
C13	H39	1.092854
C14	C15	1.503451
C14	H42	1.090597
C14	H43	1.092049
C15	C16	1.387327
C15	C17	1.390173
C16	H44	1.082408
C16	C18	1.389501
C17	C19	1.385551
C17	H45	1.082567
C18	C20	1.388293
C19	H46	1.081988
C19	C20	1.384833
C20	H47	1.081908
C21	C23	1.389463
C21	C22	1.386536
C22	H48	1.082055
C22	C24	1.386862
C23	C25	1.385656
C23	H49	1.082522
C24	C26	1.386338
C24	H50	1.082014
C25	C26	1.388019
C25	H51	1.081819
C26	H52	1.081531

Total SCF energy

	Value	Units
Total Energy	-1117.84679107	Eh
Nuclear Repulsion	2212.96284457	Eh
Electronic Energy	-3330.80963564	Eh
One Electron Energy	-5914.91347388	Eh
Two Electron Energy	2584.10383824	Eh
Potential Energy	-2230.71441041	Eh
Kinetic Energy	1112.86761934	Eh
Virial Ratio	2.00447418
Dispersion correction	-0.024225789	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.46851	34.86808	-0.60043
y	-12.63887	12.08631	-0.55255
z	-1.13261	1.19091	0.05830
μ [Debye]			2.07936

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84679107	Eh
Final Single Point Energy	-1117.87101686
Nuclear Repulsion	2212.96284457	Eh
Dispersion correction	-0.024225789	Eh

Report data

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